| SpectraBase Spectrum ID |
3rw0Gta6nmU |
| Name |
Isophthalic acid, hexyl oct-3-en-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
360.230059506 u |
| Formula |
C22H32O4 |
| InChI |
InChI=1S/C22H32O4/c1-4-6-8-10-13-18(3)26-22(24)20-15-12-14-19(17-20)21(23)25-16-11-9-7-5-2/h10,12-15,17-18H,4-9,11,16H2,1-3H3/b13-10+ |
| InChIKey |
RXNBCKGRYOROAL-JLHYYAGUSA-N |
| Molecular Weight |
360.494 g/mol |
| SMILES |
C1(=CC(=CC=C1)C(OC(\C=C\CCCC)C)=O)C(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.976735 |
